(2S)-2-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-4-methylpentanamido]propanoic acid

• ChemBase编号: 211388
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CC(C)C
• InChI: InChI=1S/C20H27N3O5/c1-11(2)8-15(18(24)21-12(3)20(26)27)22-19(25)17-10-13-9-14(28-5)6-7-16(13)23(17)4/h6-7,9-12,15H,8H2,1-5H3,(H,21,24)(H,22,25)(H,26,27)/t12-,15-/m0/s1
• InChIKey: KCOXVVKMJNANMH-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-4-methylpentanamido]propanoic acid
• IUPAC传统名: (2S)-2-[(2S)-2-[(5-methoxy-1-methylindol-2-yl)formamido]-4-methylpentanamido]propanoic acid

登记号

• PubChem SID: 164267298
• PubChem CID: 7069931

理论计算性质

• Acid pKa: 3.8965528
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.28764874
• LogD (pH = 7.4): -1.3187009
• Log P: 1.8966688
• 摩尔折射率: 103.9065 cm^3
• 极化性: 40.96281 Å^3
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds